3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C28H32BNO — CID 72827762

About 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 72827762) has the molecular formula C28H32BNO and a molecular weight of 409.38 g/mol. Its IUPAC name is 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

• Compound Name: 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• PubChem CID: 72827762
• Molecular Formula: C28H32BNO
• Molecular Weight: 409.38 g/mol
• Exact Mass: 409.26
• IUPAC Name: 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• SMILES: Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)N3CCCC32)c1
• InChI: InChI=1S/C28H32BNO/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3
• InChIKey: LYTFKTJBOMUAIR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The IUPAC name of 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 72827762) is 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

What is the SMILES notation for 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The canonical SMILES for 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)N3CCCC32)c1.

What is the InChIKey of 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The InChIKey is LYTFKTJBOMUAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BNO/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3.

What are the key properties of 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 409.38 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 72827762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).